1-ethyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea

C30H34N4O3 — CID 67632540

About 1-ethyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea

1-ethyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea (PubChem CID 67632540) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 1-ethyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
• PubChem CID: 67632540
• Molecular Formula: C30H34N4O3
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.26
• IUPAC Name: 1-ethyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
• SMILES: CCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(OC)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O
• InChI: InChI=1S/C30H34N4O3/c1-7-34(26-17-21-11-9-13-31-28(21)33-29(26)35)30(36)32-27-24(18(2)3)15-22(16-25(27)19(4)5)20-10-8-12-23(14-20)37-6/h8-19H,7H2,1-6H3,(H,32,36)(H,31,33,35)
• InChIKey: VNXYQNHNLTWYIF-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?

The IUPAC name of 1-ethyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea (CID 67632540) is 1-ethyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea.

What is the SMILES notation for 1-ethyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?

The canonical SMILES for 1-ethyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea is CCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(OC)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O.

What is the InChIKey of 1-ethyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?

The InChIKey is VNXYQNHNLTWYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-7-34(26-17-21-11-9-13-31-28(21)33-29(26)35)30(36)32-27-24(18(2)3)15-22(16-25(27)19(4)5)20-10-8-12-23(14-20)37-6/h8-19H,7H2,1-6H3,(H,32,36)(H,31,33,35).

What are the key properties of 1-ethyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?

1-ethyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea has a molecular weight of 498.63 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-(3-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea is sourced from PubChem (CID 67632540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).